ethyl-[(Z)-2-hydroxy-2-[(Z)-octadec-9-enoyl]-3-oxo-1-(trimethylazaniumyl)icos-11-enyl]phosphanide

C43H82NO3P — CID 87691283

About ethyl-[(Z)-2-hydroxy-2-[(Z)-octadec-9-enoyl]-3-oxo-1-(trimethylazaniumyl)icos-11-enyl]phosphanide

ethyl-[(Z)-2-hydroxy-2-[(Z)-octadec-9-enoyl]-3-oxo-1-(trimethylazaniumyl)icos-11-enyl]phosphanide (PubChem CID 87691283) has the molecular formula C43H82NO3P and a molecular weight of 692.11 g/mol. Its IUPAC name is ethyl-[(Z)-2-hydroxy-2-[(Z)-octadec-9-enoyl]-3-oxo-1-(trimethylazaniumyl)icos-11-enyl]phosphanide.

Molecular Properties

• Compound Name: ethyl-[(Z)-2-hydroxy-2-[(Z)-octadec-9-enoyl]-3-oxo-1-(trimethylazaniumyl)icos-11-enyl]phosphanide
• PubChem CID: 87691283
• Molecular Formula: C43H82NO3P
• Molecular Weight: 692.11 g/mol
• Exact Mass: 691.60
• IUPAC Name: ethyl-[(Z)-2-hydroxy-2-[(Z)-octadec-9-enoyl]-3-oxo-1-(trimethylazaniumyl)icos-11-enyl]phosphanide
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)C(O)(C(=O)CCCCCCC/C=C\CCCCCCCC)C([P-]CC)[N+](C)(C)C
• InChI: InChI=1S/C43H82NO3P/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40(45)43(47,42(48-9-3)44(4,5)6)41(46)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h22-25,42,47H,7-21,26-39H2,1-6H3/b24-22-,25-23-
• InChIKey: QDDDGWSJQALQAF-HKOLQMFGSA-N
• XLogP: 12.93
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 36
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.11
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl-[(Z)-2-hydroxy-2-[(Z)-octadec-9-enoyl]-3-oxo-1-(trimethylazaniumyl)icos-11-enyl]phosphanide?

The IUPAC name of ethyl-[(Z)-2-hydroxy-2-[(Z)-octadec-9-enoyl]-3-oxo-1-(trimethylazaniumyl)icos-11-enyl]phosphanide (CID 87691283) is ethyl-[(Z)-2-hydroxy-2-[(Z)-octadec-9-enoyl]-3-oxo-1-(trimethylazaniumyl)icos-11-enyl]phosphanide.

What is the SMILES notation for ethyl-[(Z)-2-hydroxy-2-[(Z)-octadec-9-enoyl]-3-oxo-1-(trimethylazaniumyl)icos-11-enyl]phosphanide?

The canonical SMILES for ethyl-[(Z)-2-hydroxy-2-[(Z)-octadec-9-enoyl]-3-oxo-1-(trimethylazaniumyl)icos-11-enyl]phosphanide is CCCCCCCC/C=C\CCCCCCCC(=O)C(O)(C(=O)CCCCCCC/C=C\CCCCCCCC)C([P-]CC)[N+](C)(C)C.

What is the InChIKey of ethyl-[(Z)-2-hydroxy-2-[(Z)-octadec-9-enoyl]-3-oxo-1-(trimethylazaniumyl)icos-11-enyl]phosphanide?

The InChIKey is QDDDGWSJQALQAF-HKOLQMFGSA-N. The full InChI is InChI=1S/C43H82NO3P/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40(45)43(47,42(48-9-3)44(4,5)6)41(46)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h22-25,42,47H,7-21,26-39H2,1-6H3/b24-22-,25-23-.

What are the key properties of ethyl-[(Z)-2-hydroxy-2-[(Z)-octadec-9-enoyl]-3-oxo-1-(trimethylazaniumyl)icos-11-enyl]phosphanide?

ethyl-[(Z)-2-hydroxy-2-[(Z)-octadec-9-enoyl]-3-oxo-1-(trimethylazaniumyl)icos-11-enyl]phosphanide has a molecular weight of 692.11 g/mol, XLogP of 12.93, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-[(Z)-2-hydroxy-2-[(Z)-octadec-9-enoyl]-3-oxo-1-(trimethylazaniumyl)icos-11-enyl]phosphanide is sourced from PubChem (CID 87691283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).